GENERAL INFO

Title: 000047423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1530.46442254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.3674 0.0000 3.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8309 -105.8782 -109.0294 0.0008 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1530.46442254 Eh
Zero-point correction 0.144548 Eh
Thermal correction to Energy 0.157222 Eh
Thermal correction to Enthalpy 0.158166 Eh
Thermal correction to Gibbs Free Energy 0.104413 Eh
Sum of electronic and zero-point Energies -1530.319875 Eh
Sum of electronic and thermal Energies -1530.307200 Eh
Sum of electronic and thermal Enthalpies -1530.306256 Eh
Sum of electronic and thermal Free Energies -1530.360010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3674 0.0000 3.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8309 -103.0673 -109.0294 -0.0001 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License